propan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate

C25H30ClFN2O3 — CID 69195450

IUPACpropan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)C)ccc1CCN1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C25H30ClFN2O3/c1-16(2)32-25(31)20-5-4-18(17(3)14-20)8-11-29-12-9-21(10-13-29)28-24(30)19-6-7-23(27)22(26)15-19/h4-7,14-16,21H,8-13H2,1-3H3,(H,28,30)
InChIKeyNQKDHHDJZIBHBT-UHFFFAOYSA-N
MW460.98 g/mol
LogP4.79
Rot. Bonds7

About propan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate

propan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate (PubChem CID 69195450) has the molecular formula C25H30ClFN2O3 and a molecular weight of 460.98 g/mol. Its IUPAC name is propan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate
PubChem CID69195450
Molecular FormulaC25H30ClFN2O3
Molecular Weight460.98 g/mol
Exact Mass460.19
IUPAC Namepropan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)C)ccc1CCN1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C25H30ClFN2O3/c1-16(2)32-25(31)20-5-4-18(17(3)14-20)8-11-29-12-9-21(10-13-29)28-24(30)19-6-7-23(27)22(26)15-19/h4-7,14-16,21H,8-13H2,1-3H3,(H,28,30)
InChIKeyNQKDHHDJZIBHBT-UHFFFAOYSA-N
XLogP4.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-{[5-{[(3-chlorobenzyl)amino]carbonyl}-2-(hydroxymethyl)benzoyl]amino}piperidine-1-carboxylate
CID 3244127
methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 10128103
ethyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 16102920
methyl 5-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 44432176
4-chloro-N-[[4-[(2R)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315590
3-chloro-N-[[4-[(2S)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315691
4-chloro-N-[[4-[(2S)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315752
3-chloro-N-[[4-[(2R)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315802
Synthesis of 5-cyclopropyl-4-((4-((3,5-dichlorobenzyl)oxy)piperidin-1-yl)methyl)-2-fluoro-N-(methylsulfonyl)benzamide, trifluoroacetic acid salt
CID 118120365
Methyl 2-(4-(1-acetamidoethyl)benzyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
CID 118940227
Methyl 4-[(3-{[(2-chlorobenzoyl)amino]methyl}piperidin-1-yl)carbonyl]benzoate
CID 16188344
4-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethoxy]-2-phenylpiperidin-1-yl]methyl]-3-methylbenzoic acid
CID 168276083

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate?
The IUPAC name of propan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate (CID 69195450) is propan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate.
What is the SMILES notation for propan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate?
The canonical SMILES for propan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate is Cc1cc(C(=O)OC(C)C)ccc1CCN1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of propan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate?
The InChIKey is NQKDHHDJZIBHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2O3/c1-16(2)32-25(31)20-5-4-18(17(3)14-20)8-11-29-12-9-21(10-13-29)28-24(30)19-6-7-23(27)22(26)15-19/h4-7,14-16,21H,8-13H2,1-3H3,(H,28,30).
What are the key properties of propan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate?
propan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate has a molecular weight of 460.98 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methylbenzoate is sourced from PubChem (CID 69195450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).